CAS 81-54-9|purpurin|Purpurin|1,2,4-trihydroxyanthracene-9,10-dione|1,2,4-trihydroxy-9,10-dihydroanthracene-9,10-dione|1,2,4-Trihydroxyanthraquinone|Purpurin(e)|Hydroxylizaric acid|1,2,4-Trihydroxya...

基本信息

化学结构

分子式

C₁₄H₈O₅

分子量

256.21032

精确质量

256.03717336

电荷

InChI

InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H

InChIKey

BBNQQADTFFCFGB-UHFFFAOYSA-N

Canonic Smiles

Oc1c(O)cc(c2c1C(=O)c1ccccc1C2=O)O

Isomeric Smiles

O=C1c2ccccc2C(=O)c2c1c(c(cc2O)O)O

计算属性

JChem

LogD (pH = 7.4)

3.09

LogD (pH = 5.5)

3.30

Log P

3.31

可自由旋转的化学键

质子供体

质子受体

里宾斯基五规则

true

Acid pKa

7.59

极化表面积

94.83

极化性

24.22

摩尔折射率

67.09

LOG S

-3.19

数据来源

名称和标识

IUPAC传统名

purpurin

别名

Purpurin1,2,4-trihydroxyanthracene-9,10-dione1,2,4-TrihydroxyanthraquinonePurpurin(e)Hydroxylizaric acid1,2,4-Trihydroxyanthraquinone1,2,4-三羟基蒽醌Purpurin红紫素1,2,4-trihydroxy-9,10-anthraquinonePurpurin1,2,4-trihydroxyanthra-9,10-quinoneC.I. 58205hydroxylizaric acid1,2,4-trihydroxy-9,10-anthracenedionesmoke Brown GpurpurinePr1,2,4-trihydroxyanthraquinone1,2,4-TrihydroxyanthrachinonverantinpurpurinAlizarin purpurin

IUPAC标准名

1,2,4-trihydroxy-9,10-dihydroanthracene-9,10-dione

名称和标识

数据登录号

CAS号

81-54-9

Beilstein号

1887127

Color Index Number

58205

PubChem SID

248537301620742542488801817487300